Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

A polymer physics textbook for upper level undergraduates and first year graduate students that can also be used as a useful reference for scientists and engineers working with polymers.

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

For many years it was believed that translational symmetry would be the fundamental property of crystal structures of natural and synthetic compounds. It is now recognised that many compounds crystallise without translational symmetry of their atomic structures. "Incommensurate Crystallography" gives a comprehensive account of the superspace theory for the description of crystal structures and symmetries of these incommensurately modulated crystals and incommensurate composite crystals. It thus provides the necessary background for quantitative analysis of incommensurate crystals by methods in Solid State Chemistry and Solid State Physics. The second half of "Incommensurate Crystallography" is devoted to crystallographic methods of structural analysis of incommensurate compounds. Thorough accounts are given of the diffraction by incommensurate crystals, the choice of parameters in structure refinements, and the use of superspace in analysing crystal structures. The presentation of methods of structure determination includes modern methods like the Maximum Entropy Method and Charge Flipping.

The book contains the only available complete presentation of the mode-coupling theory (MCT) of complex dynamics of glass-forming liquids, dense polymer melts, and colloidal suspensions. It describes in a self-contained manner the derivation of the MCT equations of motion and explains that the latter define a model for a statistical description of non-linear dynamics. It is shown that the equations of motion exhibit bifurcation singularities, which imply the evolution of dynamical scenarios different from those studied in other non-linear dynamics theories. The essence of the scenarios is explained by the asymptotic solution theory of the equations of motion. The leading-order results deal with scaling laws and the range of validity of these general laws is obtained by the derivation of the leading-correction results. Comparisons of numerical solutions of the MCT equations of motion with the analytic results of the asymptotic analysis demonstrate various facets of the MCT dynamics. Some comparisons of MCT results with data are used to show the relevance of MCT for the discussion of amorphous matter dynamics.

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

Polymers in Solution is devoted to the static properties of flexible polymers in solution. It presents the progress made by both theory and experiment in the years up to its original publication in 1990, and remains one of the most advanced books available on this subject. Despite the variety in the chemical composition and physical properties of long polymer chains, when in solution they show a universality in their behaviour. On the experimental side, the use of photon and neutron scattering has led to a better understanding, while the use of computer simulation has also produced interesting results. This work is the result of a collaboration between a theoretician and an experimentalist, who have both worked for many years on polymer solutions.

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

The book describes how the electrons in small "low-dimensional" structures interact with their surroundings. It contains a series of linked up to date review chapters as well as explanatory material and is written to be understandable to graduate students and newcomers to the field. All contributions come from leading scientists.

This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

This book is for those familiar with solution-state NMR who are encountering solid-state NMR for the first time. It presents the current understanding and applications of solid-state NMR with a rigorous but readable approach, making it easy for someone who merely wishes to gain an overall impression of the subject without details. This dual requirement is met through careful construction of the material within each chapter.

The book is divided into two parts: "Fundamentals" and "Further Applications." The section on Fundamentals contains relatively long chapters that deal with the basic theory and practice of solid-state NMR. The essential differences and extra scope of solid-state NMR over solution-state is dealt with in an introductory chapter. The basic techniques that all chapters rely on are collected into a second chapter to avoid unnecessary repetition later. Remaining chapters in the "Fundamentals" part deal with the major areas of solid-state NMR which all solid-state NMR spectroscopists should know about. Each begins with an overview of the topic that puts the chapter in context.

The basic principles upon which the techniques in the chapter rely are explained in a separate section. Each of these chapters exemplifies the principles and techniques with the applications most commonly found in current practice.

The "Further Applications" section contains a series of shorter chapters which describe the NMR techniques used in other, more specific areas. The basic principles upon which these techniques rely will be expounded only if not already in the Fundamentals part.

The Physics and Chemistry of Solids is one of the first textbooks to discuss the physics, chemistry and materials aspects of solids from a unified viewpoint. Coverage includes both fundamental principles along with the very latest developments, such as combinatorial library synthesis, mesoporous materials, fullerenes and nanotubules, optical localization and the experimental observation of fractional electronic charge. Lucidly written and richly illustrated, this book will appeal to physicists, chemists, material scientists and engineers studying the solid state. The Physics and Chemistry of Solids features:

• A unique integrated approach to the solid state.
• A carefully structured text, with the first four chapters covering the properties of atoms in solids, whilst the remaining four concentrate on the behaviour of electrons in materials.
• Relatively self-contained chapters allowing for flexibility in the order in which they can be used.
• Many references, examples and applications, along with over 200 problems, carefully selected to test and refresh the reader’s knowledge and extend their understanding.

…this is an excellent book. Dr Paul Monk, Manchester Metropolitan University. There has been a real need for a text to cover this area. I must admit my deepest admiration for the way the author has put the text together. Dr Mike Morris, University College Cork.

…this promises to be an excellent text. Dr Anthony Powell, Heriot-Watt University.

The quest for efficient and durable battery technologies is one of the key challenges for enabling the transition to renewable energy economies. Magnesium batteries, and in particular rechargeable non-aqueous systems, are an area of extensive opportunity and intense research. Rechargeable magnesium batteries hold numerous advantages over current lithium-ion batteries, namely the relative abundance of magnesium to lithium and the potential for magnesium batteries to greatly outperform their Li-ion counterparts. Magnesium Batteries comprehensively outlines the scientific and technical challenges in the field, covering anodes, cathodes, electrolytes and particularly promising systems such as the Mg-S cell. Edited by a leading figure in the field of electrochemical energy storage, with contributions from global experts, this book is a vital resource for students and researchers at all levels. Whether entering into the subject for the first time or extending their knowledge of battery materials across chemistry, physics, energy, engineering and materials science this book provides an ideal reference for anyone interested in the state-of-the-art and future of magnesium batteries.

The book contains the only available complete presentation of the mode-coupling theory (MCT) of complex dynamics of glass-forming liquids, dense polymer melts, and colloidal suspensions. It describes in a self-contained manner the derivation of the MCT equations of motion and explains that the latter define a model for a statistical description of non-linear dynamics.
It is shown that the equations of motion exhibit bifurcation singularities, which imply the evolution of dynamical scenarios different from those studied in other non-linear dynamics theories. The essence of the scenarios is explained by the asymptotic solution theory of the equations of motion. The leading-order results deal with scaling laws and the range of validity of these general laws is obtained by the derivation of the leading-correction results.
Comparisons of numerical solutions of the MCT equations of motion with the results of the analytic results of the asymptotic analysis demonstrate various facets of the MCT dynamics. Some comparisons of MCT results with data are used to show the relevance of MCT for the discussion of amorphous matter dynamics.

This is the first book to provide a comprehensive treatment of theories and applications in the rapidly expanding field of the crystallography of modular materials. Molecules are the natural modules from which molecular crystalline structures are built. Most inorganic structures, however, are infinite arrays of atoms and some kinds of surrogate modules, e.g. co-ordination polyhedra, are usually used to describe them. In recent years the attention has been focused on complex modules as the basis for a systematic description of polytypes and homologous/polysomatic series (modular structures). This representation is applied to the modelling of unknown structures and understanding nanoscale defects and intergrowths in materials. The Order/Disorder (OD) theory is fundamental to developing a systematic theory of polytypism, dealing with those structures based on both ordered and disordered stacking of one or more layers. Twinning at both unit-cell and micro-scale, together with disorder, causes many problems, "demons", for computer-based methods of crystal structure determination. This book develops the theory of twinning with the inclusion of worked examples, converting the "demons" into useful indicators for unravelling crystal structure. In spite of the increasing use of the concepts of modular crystallography for characterising, understanding and tailoring technological crystalline materials, this is the first book to offer a unified treatment of the results, which are spread across many different journals and original papers published over the last twenty years.

This book presents a systematic description of the electronic and physico-chemical properties of transition-metal carbides and nitrides. This is the first book devoted to the theoretical modelling of refractory carbides and nitrides and alloys based on them. It makes use of computational methods to calculate their spectroscopic, electric, magnetic, superconducting, thermodynamical and mechanical properties. Calculated results on the electronic band structure of ideal binary transition metal carbides and nitrides are presented, and the influence of crystal lattice defects, vacancies and impurities are studied in detail. Data available on chemical bonding and the properties of multi-component carbide- and nitride-based alloys, as well as their surface electronic structure, are described and compared with those of bulk crystals.

Acid-base cements have been known since the mid-nineteenth century and offer an alternative to polymerization as a route for forming solid substances. They are quick setting materials and some have unusual properties for cements, such as adhesion and translucency. They find diverse applications ranging from the biomedical to the industrial. Despite this there has been a failure to recognize them as constituting a single, well defined class of material. This book attempts to remedy this situation by unifying the subject and treating this range of materials as a single class. Following a brief historical overview, an introductory chapter defines these cements as materials that are formed by reacting a basic powder with an acidic liquid to yield a salt-like matrix. The nature of the cementation process and the cement-forming acids and bases are discussed. Other chapters are devoted to the methods of study, the structure of water and simple polyelectrolyte theory. In the remaining chapters the various types of cements classified according the anionic constituent of the matrix, are described. Thus, there are chapters on polyalkenoate, phosphate, oxychloride, oxysulphate and the non-aqueous phenolate cements. A chapter is devoted to miscellaneous aqueous cements which include the recently discovered polyphosphonate cements.

The structure of much of solid-state theory comes directly from group theory, but until now there has been no elementary introduction to the band theory of solids which adopts this approach. This book provides such an introduction, employing only the simplest and most basic of group theoretical ideas, and emphasizing the significance of symmetry in determining many of the essential concepts used in the subject. Given the extensive training of chemists in applying group theory, there is no quicker entry into the subject than by means of the approach used in this book. Many topics were chosen with the needs of chemists in mind, and many of the examples have a chemical flavour. Numerous problems are included which enable the reader to apply the major ideas and to complete some parts of the treatment. Chemists will find this a valuable introduction to band theory, and the book will also appeal to all physical scientists who would like to go a little beyond the elementary treatments so far available.

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

The enormous size of polymer molecules causes their molecular motions to span a broad range of length scales and give rise to viscoelastic behavior. This rate-dependence of the properties is a predominant characteristic of soft materials (rubbers, biopolymers, lubricants, adhesives, etc.). Improving the performance and developing new applications for soft materials require an understanding of the basic principles of how molecular motions underlie physical properties.
This text is intended to provide grounding in fundamental aspects of the dynamic behavior of rubbery materials, adopting a molecular perspective in its treatment to emphasize how microscopic processes are connected to the observed macroscopic behavior. The latest discoveries and advances in the science and technology of rubbery materials are described and critically analyzed.

A detailed and timely overview of recent developments in active quasi-optical arrays

In recent years, active quasi-optics has emerged as one of the most dynamic fields of contemporary research—a highly unconventional approach to microwave and millimeter-wave power generation that integrates solid-state devices into a single quasi-optical component in which all devices operate in unison. This book defines and describes active quasi-optical arrays, reviews the current state of the art, and answers numerous basic and technical questions on the design, analysis, and application of these devices.

The contributors to this volume are leading researchers in the field who present results and views from government, industrial, and university laboratories and offer a balanced discussion on a high technical level. They also offer insight into the applicability and commercial value of this technology for military systems, manufacturing processes, communications, and consumer products. Topics presented include:

• Analysis and design methodologies for quasi-optical active arrays
• Power-added and power-combining efficiencies of quasi-optical amplifier arrays
• Phase-shifterless beam steering in oscillator and amplifier arrays
• Integrating quasi-optical active components into a compact subsystem
• Design and fabrication of quasi-optical oscillators, amplifiers, multipliers, and tuners
• Characterization and measurement of quasi-optical components

This book provides a comprehensive and unified account of the structure and properties of crystalline binary adducts. Perhaps better known as molecular complexes and compounds, these crystals are currently estimated (from molecular recognition studies) to make up one quarter of the world's crystals, providing evidence for some sort of special attraction between the two components. DNA is perhaps the most famous example but others (hydrates, solvates, host-guest inclusion complexes, donor-acceptor compounds) pervade the whole body of solid state chemistry. Although much research has been published, there has never been a comprehensive and unified treatment of the whole field. This book has been designed to fill this gap, comparing and contrasting the various examples and the different types of interaction (hydrogen bonding, inclusion and localized or delocalized charge transfer). More than 600 figures, 200 tables and 3500 references are included in the book. Since most 'parent compounds' form a number of adducts, the fraction of crystalline binary adducts is only going to grow making this account just the 'tip of the iceberg.'

This book has been written for those who study or professionally deal with solid state physics. It contains modern concepts about the physics of electrons in solids. It is written using a minimum of mathematics. The emphasis is laid on various physical models aimed at stimulating creative thinking. The book helps the reader choose the most efficient scheme of an experiment or the optimal algorithm of a calculation. Boltzmann and hopping types of conductivity are compared. The qualitative theory of weak localization is presented and its links with the true localization and metal-insulator transitions. Processes that determine the structure of impurity bands are revealed. The concepts introduced in this book are applied to descriptions of granular metals and quasicrystals, as well as the integer quantum Hall effect, emphasizing their universality.

This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

The weak or non-conventional hydrogen bond has been the subject of intense scrutiny over recent years. Now available in paperback, this highly acclaimed book provides a critical assessment on this interesting and occasionally controverstial interaction type.